Found 11 hits of kd data for polymerid = 112 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541626
(CHEMBL4646589)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)Cc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC2=O)C(N)=O)nn1 |r| Show InChI InChI=1S/C47H58N14O8/c48-33-21-30-25-59(58-57-30)16-4-3-9-35(41(49)63)53-43(65)36(19-27-12-14-31(62)15-13-27)54-44(66)39-10-5-18-61(39)47(69)38(22-29-24-50-26-52-29)56-45(67)40-11-6-17-60(40)46(68)37(55-42(33)64)20-28-23-51-34-8-2-1-7-32(28)34/h1-2,7-8,12-15,23-26,33,35-40,51,62H,3-6,9-11,16-22,48H2,(H2,49,63)(H,50,52)(H,53,65)(H,54,66)(H,55,64)(H,56,67)/t33-,35-,36-,37-,38-,39-,40-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by competit... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541626
(CHEMBL4646589)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)Cc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC2=O)C(N)=O)nn1 |r| Show InChI InChI=1S/C47H58N14O8/c48-33-21-30-25-59(58-57-30)16-4-3-9-35(41(49)63)53-43(65)36(19-27-12-14-31(62)15-13-27)54-44(66)39-10-5-18-61(39)47(69)38(22-29-24-50-26-52-29)56-45(67)40-11-6-17-60(40)46(68)37(55-42(33)64)20-28-23-51-34-8-2-1-7-32(28)34/h1-2,7-8,12-15,23-26,33,35-40,51,62H,3-6,9-11,16-22,48H2,(H2,49,63)(H,50,52)(H,53,65)(H,54,66)(H,55,64)(H,56,67)/t33-,35-,36-,37-,38-,39-,40-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal (His6)-MBP tagged full-length human proMMP2 expressed in Escherichia coli BL21(DE3) RIL assessed as reduction in Rhod-... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50427868
(CHEMBL2326366)Show SMILES OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(cc1)-c1ccc(OCCF)cc1 Show InChI InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a |
Universit£ del Piemonte Orientale"Amedeo Avogadro"
Curated by ChEMBL
| Assay Description
Binding affinity to MMP-2 (unknown origin) |
J Med Chem 56: 2676-89 (2013)
Article DOI: 10.1021/jm4001743
BindingDB Entry DOI: 10.7270/Q2028SWH |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541627
(CHEMBL4646183)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC |r,wU:31.71,22.77,47.51,1.0,wD:8.9,55.60,35.38,(32.71,-17.38,;31.18,-17.38,;32.21,-18.52,;31.44,-19.86,;29.93,-19.54,;29.77,-18.01,;28.43,-17.24,;28.43,-15.7,;27.1,-18.01,;27.1,-19.55,;28.32,-20.48,;29.81,-20.03,;30.69,-21.3,;29.76,-22.53,;30.05,-24.03,;28.89,-25.03,;27.44,-24.53,;27.15,-23.02,;28.31,-22.02,;25.76,-17.24,;24.43,-18.01,;24.43,-19.55,;23.1,-17.24,;23.12,-15.69,;22.19,-14.47,;22.62,-12.99,;21.36,-12.11,;21.32,-10.57,;22.64,-9.77,;23.99,-10.51,;26.34,-9.18,;26.02,-7.67,;27.17,-6.64,;28.69,-6.48,;29.32,-5.07,;29.6,-7.73,;31.13,-7.56,;31.76,-6.15,;33.29,-5.99,;33.91,-4.58,;33,-3.34,;33.62,-1.93,;31.46,-3.51,;30.85,-4.92,;28.98,-9.14,;29.89,-10.38,;29.27,-11.79,;31.42,-10.21,;30.64,-8.87,;32.19,-8.88,;33.69,-9.2,;33.86,-10.73,;32.45,-11.35,;32.13,-12.86,;30.67,-13.34,;33.28,-13.89,;34.74,-13.41,;35.89,-14.44,;35.72,-15.97,;37.13,-16.59,;38.16,-15.44,;37.39,-14.11,;32.96,-15.39,;31.5,-15.87,;30.35,-14.84,;24.56,-7.19,;23.41,-8.22,;24.24,-5.68,;20.13,-13.04,;20.64,-14.5,;21.76,-18.01,;20.43,-17.24,;20.43,-15.7,;19.1,-18.01,;17.76,-17.25,;16.43,-18.02,;15.09,-17.25,;15.09,-15.71,;13.76,-18.02,;12.98,-19.34,;12.43,-17.25,;12.43,-15.71,;11.1,-14.94,;9.76,-15.71,;9.77,-17.26,;11.1,-18.02,;11.11,-19.55,;9.78,-20.32,;8.45,-19.56,;7.13,-20.33,;7.14,-21.87,;8.46,-22.62,;9.78,-21.86,;11.11,-22.63,;12.44,-21.85,;13.76,-22.62,;15.09,-21.86,;15.1,-20.32,;13.77,-19.54,;12.44,-20.31,;16.42,-22.64,;17.76,-21.88,;19.09,-22.66,;16.41,-24.18,;17.74,-24.96,;5.81,-22.64,;5.81,-24.18,;4.48,-24.96,;4.47,-21.88,;3.14,-22.66,)| Show InChI InChI=1S/C80H95N17O11/c1-6-93(7-2)53-29-33-59-69(43-53)108-70-44-54(94(8-3)9-4)30-34-60(70)72(59)57-20-10-11-21-58(57)78(105)92(5)35-18-26-71(99)85-64-42-52-47-95(91-90-52)36-15-14-23-62(73(81)100)86-74(101)63(39-49-27-31-55(98)32-28-49)87-76(103)67-24-16-38-97(67)80(107)66(41-51-46-82-48-84-51)89-77(104)68-25-17-37-96(68)79(106)65(88-75(64)102)40-50-45-83-61-22-13-12-19-56(50)61/h10-13,19-22,27-34,43-48,62-68,83H,6-9,14-18,23-26,35-42H2,1-5H3,(H8-,81,82,84,85,86,87,88,89,98,99,100,101,102,103,104)/p+1/t62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal (His6)-MBP tagged full-length human proMMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by fluor... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541627
(CHEMBL4646183)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@]3([H])CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC |r,wU:31.71,22.77,47.51,1.0,wD:8.9,55.60,35.38,(32.71,-17.38,;31.18,-17.38,;32.21,-18.52,;31.44,-19.86,;29.93,-19.54,;29.77,-18.01,;28.43,-17.24,;28.43,-15.7,;27.1,-18.01,;27.1,-19.55,;28.32,-20.48,;29.81,-20.03,;30.69,-21.3,;29.76,-22.53,;30.05,-24.03,;28.89,-25.03,;27.44,-24.53,;27.15,-23.02,;28.31,-22.02,;25.76,-17.24,;24.43,-18.01,;24.43,-19.55,;23.1,-17.24,;23.12,-15.69,;22.19,-14.47,;22.62,-12.99,;21.36,-12.11,;21.32,-10.57,;22.64,-9.77,;23.99,-10.51,;26.34,-9.18,;26.02,-7.67,;27.17,-6.64,;28.69,-6.48,;29.32,-5.07,;29.6,-7.73,;31.13,-7.56,;31.76,-6.15,;33.29,-5.99,;33.91,-4.58,;33,-3.34,;33.62,-1.93,;31.46,-3.51,;30.85,-4.92,;28.98,-9.14,;29.89,-10.38,;29.27,-11.79,;31.42,-10.21,;30.64,-8.87,;32.19,-8.88,;33.69,-9.2,;33.86,-10.73,;32.45,-11.35,;32.13,-12.86,;30.67,-13.34,;33.28,-13.89,;34.74,-13.41,;35.89,-14.44,;35.72,-15.97,;37.13,-16.59,;38.16,-15.44,;37.39,-14.11,;32.96,-15.39,;31.5,-15.87,;30.35,-14.84,;24.56,-7.19,;23.41,-8.22,;24.24,-5.68,;20.13,-13.04,;20.64,-14.5,;21.76,-18.01,;20.43,-17.24,;20.43,-15.7,;19.1,-18.01,;17.76,-17.25,;16.43,-18.02,;15.09,-17.25,;15.09,-15.71,;13.76,-18.02,;12.98,-19.34,;12.43,-17.25,;12.43,-15.71,;11.1,-14.94,;9.76,-15.71,;9.77,-17.26,;11.1,-18.02,;11.11,-19.55,;9.78,-20.32,;8.45,-19.56,;7.13,-20.33,;7.14,-21.87,;8.46,-22.62,;9.78,-21.86,;11.11,-22.63,;12.44,-21.85,;13.76,-22.62,;15.09,-21.86,;15.1,-20.32,;13.77,-19.54,;12.44,-20.31,;16.42,-22.64,;17.76,-21.88,;19.09,-22.66,;16.41,-24.18,;17.74,-24.96,;5.81,-22.64,;5.81,-24.18,;4.48,-24.96,;4.47,-21.88,;3.14,-22.66,)| Show InChI InChI=1S/C80H95N17O11/c1-6-93(7-2)53-29-33-59-69(43-53)108-70-44-54(94(8-3)9-4)30-34-60(70)72(59)57-20-10-11-21-58(57)78(105)92(5)35-18-26-71(99)85-64-42-52-47-95(91-90-52)36-15-14-23-62(73(81)100)86-74(101)63(39-49-27-31-55(98)32-28-49)87-76(103)67-24-16-38-97(67)80(107)66(41-51-46-82-48-84-51)89-77(104)68-25-17-37-96(68)79(106)65(88-75(64)102)40-50-45-83-61-22-13-12-19-56(50)61/h10-13,19-22,27-34,43-48,62-68,83H,6-9,14-18,23-26,35-42H2,1-5H3,(H8-,81,82,84,85,86,87,88,89,98,99,100,101,102,103,104)/p+1/t62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541633
(CHEMBL4645295)Show SMILES CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(CCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCC(O)=O)NC3=O)C(N)=O)nn4)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:26.26,35.104,wD:89.95,75.79,61.63,50.51,39.40,(12.74,-38.75,;14.28,-38.78,;15.07,-37.45,;14.32,-36.11,;12.78,-36.09,;16.61,-37.48,;17.4,-36.16,;18.93,-36.19,;19.67,-37.53,;21.21,-37.55,;22,-36.24,;21.25,-34.9,;22.05,-33.57,;23.59,-33.6,;24.33,-34.95,;23.53,-36.27,;24.27,-37.62,;22.92,-38.35,;25.81,-37.65,;26.61,-36.33,;26.56,-39,;28.1,-39.03,;28.84,-40.38,;30.38,-40.41,;31.18,-39.09,;31.12,-41.76,;32.66,-41.79,;33.49,-40.48,;33.04,-39,;34.11,-37.89,;33.38,-36.53,;34.05,-35.14,;35.58,-35.03,;36.25,-33.64,;37.79,-33.52,;38.45,-32.14,;40.67,-33.08,;42.09,-32.48,;42.28,-30.95,;43.32,-33.41,;44.74,-32.81,;44.92,-31.28,;46.34,-30.68,;46.53,-29.15,;47.95,-28.55,;48.14,-27.02,;49.18,-29.47,;43.13,-34.94,;44.36,-35.86,;45.78,-35.26,;44.17,-37.39,;45.4,-38.32,;46.82,-37.72,;48.04,-38.65,;49.46,-38.05,;49.65,-36.52,;48.41,-35.59,;47,-36.2,;42.76,-37.99,;41.95,-39.31,;40.42,-39.28,;42.7,-40.66,;44.16,-40.18,;45.31,-41.21,;45.15,-42.74,;46.56,-43.36,;47.59,-42.22,;49.12,-42.22,;49.88,-40.89,;49.11,-39.56,;47.58,-39.57,;46.82,-40.89,;41.9,-41.98,;40.36,-41.95,;39.62,-40.6,;39.56,-43.27,;40.3,-44.61,;41.84,-44.65,;42.78,-43.41,;44.23,-43.91,;44.2,-45.45,;45.31,-46.5,;44.97,-47.99,;43.49,-48.44,;42.37,-47.38,;42.73,-45.89,;38.02,-43.23,;37.23,-44.55,;37.97,-45.9,;35.69,-44.52,;34.89,-45.84,;35.46,-47.27,;34.65,-48.57,;33.11,-48.52,;35.37,-49.93,;34.94,-43.17,;33.4,-43.14,;32.61,-44.46,;37.91,-30.69,;36.39,-30.44,;38.89,-29.5,;31.86,-36.8,;31.66,-38.33,;21.96,-38.9,;23.49,-38.93,;24.23,-40.28,;23.42,-41.6,;21.89,-41.55,;21.16,-40.21,;19.62,-40.19,;18.88,-38.84,;17.36,-38.81,;24.16,-42.95,;25.7,-42.99,;26.43,-44.35,;23.35,-44.26,;24.08,-45.62,)| Show InChI InChI=1S/C86H103N19O12/c1-6-103(7-2)56-34-36-62-73(47-56)117-74-48-57(104(8-3)9-4)35-37-63(74)77(62)60-27-13-14-28-61(60)85(116)102(5)41-22-33-75(106)93-72-46-55-51-105(101-100-55)42-20-19-31-66(78(87)109)94-79(110)67(32-21-40-90-86(88)89)95-81(112)69(43-52-23-11-10-12-24-52)97-82(113)71(45-54-50-92-65-30-18-16-26-59(54)65)99-83(114)70(44-53-49-91-64-29-17-15-25-58(53)64)98-80(111)68(96-84(72)115)38-39-76(107)108/h10-18,23-30,34-37,47-51,66-72,91-92H,6-9,19-22,31-33,38-46H2,1-5H3,(H13-,87,88,89,90,93,94,95,96,97,98,99,106,107,108,109,110,111,112,113,114,115)/p+1/t66-,67-,68-,69-,70-,71-,72-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541629
(CHEMBL4633815)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2cn(CCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)nn2)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC |r,wU:38.70,47.64,1.0,wD:27.29,19.21,5.5,51.53,107.115,(36.23,-12.59,;34.9,-13.37,;33.48,-13.97,;32.68,-15.29,;31.14,-15.26,;33.43,-16.64,;34.89,-16.16,;36.04,-17.19,;35.88,-18.72,;37.28,-19.34,;38.31,-18.2,;39.85,-18.2,;40.61,-16.87,;39.83,-15.54,;38.31,-15.55,;37.55,-16.87,;32.63,-17.96,;31.09,-17.93,;30.35,-16.58,;30.29,-19.25,;31.03,-20.6,;32.57,-20.63,;33.31,-21.98,;33.37,-19.31,;28.75,-19.21,;27.95,-20.53,;28.7,-21.88,;26.41,-20.5,;25.62,-21.82,;26.18,-23.25,;25.37,-24.55,;26.1,-25.91,;25.29,-27.22,;26.02,-28.58,;23.75,-27.17,;25.67,-19.15,;24.13,-19.12,;23.33,-20.44,;23.39,-17.77,;24.22,-16.46,;23.77,-14.98,;24.84,-13.87,;24.11,-12.51,;24.77,-11.12,;26.31,-11.01,;26.98,-9.62,;28.51,-9.5,;29.18,-8.12,;31.4,-9.06,;32.82,-8.46,;33.01,-6.93,;34.05,-9.39,;35.46,-8.79,;35.65,-7.26,;37.07,-6.66,;37.26,-5.13,;38.68,-4.53,;38.86,-3,;39.91,-5.45,;33.86,-10.92,;35.09,-11.84,;36.51,-11.24,;28.64,-6.67,;27.12,-6.42,;29.62,-5.48,;22.59,-12.78,;22.38,-14.31,;21.85,-17.74,;21.11,-16.39,;21.9,-15.07,;19.57,-16.36,;18.82,-15.01,;17.29,-14.98,;16.54,-13.63,;17.34,-12.31,;15,-13.6,;13.65,-14.33,;14.26,-12.25,;15.06,-10.93,;14.32,-9.58,;12.78,-9.55,;11.98,-10.88,;12.73,-12.22,;11.94,-13.53,;10.4,-13.51,;9.66,-12.17,;8.13,-12.14,;7.34,-13.46,;8.08,-14.79,;9.61,-14.82,;10.35,-16.17,;11.89,-16.19,;12.62,-17.53,;14.15,-17.58,;14.96,-16.27,;14.22,-14.91,;12.69,-14.88,;14.88,-18.93,;16.42,-18.97,;17.16,-20.33,;14.08,-20.24,;14.81,-21.6,;5.8,-13.44,;5.01,-14.76,;3.47,-14.73,;5.05,-12.09,;3.51,-12.07,;36.13,-14.3,;35.94,-15.83,;37.55,-13.7,;37.74,-12.17,)| Show InChI InChI=1S/C77H106N22O11/c1-8-45(6)67-74(108)90-58(28-20-35-85-77(82)83)69(103)88-56(68(79)102)26-17-18-37-99-44-47(94-95-99)39-60(71(105)89-57(27-19-34-84-76(80)81)70(104)92-61(42-64(78)100)72(106)91-59(73(107)93-67)38-46-43-86-55-25-16-15-22-50(46)55)87-65(101)29-21-36-96(7)75(109)52-24-14-13-23-51(52)66-53-32-30-48(97(9-2)10-3)40-62(53)110-63-41-49(31-33-54(63)66)98(11-4)12-5/h13-16,22-25,30-33,40-41,43-45,56-61,67,86H,8-12,17-21,26-29,34-39,42H2,1-7H3,(H18-,78,79,80,81,82,83,84,85,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108)/p+1/t45-,56-,57-,58-,59-,60-,61-,67-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541628
(CHEMBL4635462)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cn(CCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(N)=O)nn2)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC |r,wU:5.78,14.72,1.0,wD:57.61,43.45,32.34,18.18,112.123,(48.09,-44.02,;47.34,-42.7,;46.59,-41.35,;45.05,-41.32,;44.26,-42.63,;44.31,-39.97,;45.14,-38.66,;44.69,-37.18,;45.76,-36.07,;45.03,-34.71,;45.7,-33.32,;47.23,-33.2,;47.9,-31.82,;49.44,-31.7,;50.11,-30.31,;52.32,-31.26,;53.74,-30.66,;53.93,-29.13,;54.97,-31.59,;56.39,-30.99,;56.58,-29.46,;55.44,-28.41,;56.09,-27.01,;57.62,-27.2,;58.77,-26.2,;60.22,-26.7,;60.51,-28.21,;59.35,-29.21,;57.91,-28.71,;54.78,-33.12,;56.01,-34.04,;57.43,-33.44,;55.82,-35.57,;57.05,-36.5,;58.47,-35.9,;58.66,-34.37,;60.08,-33.77,;60.26,-32.24,;61.68,-31.64,;59.04,-31.31,;54.41,-36.17,;53.61,-37.49,;52.07,-37.46,;54.35,-38.84,;55.81,-38.36,;56.96,-39.39,;56.81,-40.92,;58.21,-41.54,;59.24,-40.4,;60.77,-40.4,;61.53,-39.07,;60.76,-37.74,;59.23,-37.74,;58.47,-39.07,;53.55,-40.16,;52.01,-40.13,;51.27,-38.78,;51.21,-41.44,;51.96,-42.79,;53.5,-42.83,;54.37,-44.08,;55.85,-43.64,;55.88,-42.1,;54.42,-41.59,;49.67,-41.41,;48.88,-42.73,;49.62,-44.08,;49.56,-28.87,;48.04,-28.62,;50.54,-27.68,;43.52,-34.98,;43.31,-36.51,;42.77,-39.94,;42.03,-38.59,;42.83,-37.27,;40.49,-38.56,;39.75,-37.21,;38.21,-37.18,;37.46,-35.83,;38.26,-34.51,;35.93,-35.79,;34.57,-36.53,;35.18,-34.45,;35.98,-33.13,;35.24,-31.78,;33.7,-31.75,;32.9,-33.08,;33.65,-34.42,;32.86,-35.73,;31.32,-35.71,;30.58,-34.37,;29.05,-34.34,;28.26,-35.66,;29.01,-36.99,;30.53,-37.02,;31.27,-38.37,;32.81,-38.39,;33.54,-39.73,;35.07,-39.78,;35.88,-38.46,;35.15,-37.11,;33.61,-37.07,;35.81,-41.13,;37.35,-41.17,;38.08,-42.53,;35,-42.44,;35.73,-43.8,;26.72,-35.63,;25.93,-36.96,;24.39,-36.93,;25.97,-34.29,;24.43,-34.27,;46.54,-44.02,;45,-43.89,;47.11,-45.45,;46.3,-46.75,)| Show InChI InChI=1S/C84H105N21O10/c1-8-50(6)75-82(113)98-70(41-53-47-88-49-92-53)80(111)97-68(40-52-46-91-64-28-18-16-24-58(52)64)79(110)95-66(30-21-36-89-84(86)87)77(108)96-67(39-51-45-90-63-27-17-15-23-57(51)63)78(109)94-65(76(85)107)29-19-20-38-105-48-54(100-101-105)42-69(81(112)99-75)93-73(106)31-22-37-102(7)83(114)60-26-14-13-25-59(60)74-61-34-32-55(103(9-2)10-3)43-71(61)115-72-44-56(33-35-62(72)74)104(11-4)12-5/h13-18,23-28,32-35,43-50,65-70,75,90-91H,8-12,19-22,29-31,36-42H2,1-7H3,(H13-,85,86,87,88,89,92,93,94,95,96,97,98,99,106,107,108,109,110,111,112,113)/p+1/t50-,65-,66-,67-,68-,69-,70-,75-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 7.40E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541631
(CHEMBL4633702)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn(CCCC[C@H](NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)CC |r,wU:39.60,34.36,1.0,48.54,wD:26.28,8.9,97.105,14.15,(61.07,-22.17,;60.72,-20.68,;60.84,-19.15,;62.34,-18.79,;63.14,-20.11,;62.14,-21.28,;63.38,-22.2,;64.79,-21.6,;63.19,-23.73,;64.42,-24.66,;65.84,-24.06,;61.77,-24.33,;60.97,-25.65,;59.43,-25.62,;61.72,-27,;63.26,-27.03,;64,-28.38,;63.2,-29.7,;63.94,-31.05,;65.48,-31.08,;66.22,-32.43,;66.27,-29.75,;65.53,-28.41,;60.92,-28.32,;59.38,-28.29,;58.63,-26.94,;58.58,-29.61,;59.32,-30.96,;60.86,-30.99,;61.6,-32.34,;61.66,-29.67,;57.04,-29.57,;56.24,-30.89,;56.98,-32.24,;54.7,-30.86,;53.15,-30.86,;53.96,-29.51,;52.42,-29.48,;51.62,-30.8,;51.68,-28.13,;52.5,-26.82,;52.06,-25.34,;53.13,-24.23,;52.39,-22.87,;53.06,-21.48,;55.38,-20.8,;55.35,-19.26,;56.67,-18.46,;58.02,-19.2,;58.05,-20.74,;59.4,-21.48,;59.44,-23.02,;59.33,-18.4,;58.92,-16.92,;60.87,-18.4,;50.88,-23.14,;50.67,-24.67,;50.14,-28.1,;49.4,-26.75,;50.19,-25.43,;47.86,-26.72,;47.11,-25.37,;45.57,-25.34,;44.83,-23.99,;45.63,-22.67,;43.29,-23.96,;41.94,-24.69,;42.55,-22.61,;43.35,-21.29,;42.61,-19.94,;41.06,-19.91,;40.27,-21.24,;41.01,-22.58,;40.23,-23.89,;38.69,-23.87,;37.95,-22.53,;36.42,-22.5,;35.63,-23.82,;36.37,-25.15,;37.89,-25.18,;38.64,-26.53,;40.17,-26.55,;40.9,-27.89,;42.44,-27.94,;43.24,-26.63,;42.51,-25.27,;40.98,-25.24,;43.17,-29.29,;44.71,-29.33,;45.45,-30.69,;42.37,-30.6,;43.1,-31.96,;34.09,-23.8,;33.3,-25.12,;31.76,-25.09,;33.34,-22.45,;31.8,-22.43,;53.9,-32.18,;52.37,-32.05,;54.47,-33.61,;53.52,-34.82,)| Show InChI InChI=1S/C71H92N14O14/c1-8-42(6)63-69(96)76-55(39-61(89)90)66(93)75-53(35-43-24-28-47(87)29-25-43)65(92)77-56(41-86)71(98)85-34-17-22-57(85)68(95)74-52(64(72)91)21-15-16-33-84-40-44(79-80-84)36-54(67(94)78-63)73-60(88)23-18-32-81(7)70(97)49-20-14-13-19-48(49)62-50-30-26-45(82(9-2)10-3)37-58(50)99-59-38-46(27-31-51(59)62)83(11-4)12-5/h13-14,19-20,24-31,37-38,40,42,52-57,63,86H,8-12,15-18,21-23,32-36,39,41H2,1-7H3,(H9-,72,73,74,75,76,77,78,87,88,89,90,91,92,93,94,95,96)/p+1/t42-,52-,53-,54-,55-,56-,57-,63-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541632
(CHEMBL4642352)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn(CCCC[C@H](NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)[C@@H](C)O |r,wU:45.68,40.44,1.0,54.62,wD:103.114,30.33,8.9,22.25,(31.68,-7.91,;31.33,-6.42,;31.46,-4.88,;32.96,-4.53,;33.76,-5.85,;32.76,-7.01,;33.99,-7.94,;35.41,-7.34,;33.8,-9.47,;35.03,-10.4,;36.45,-9.79,;36.8,-8.29,;38.33,-8.16,;38.93,-9.57,;40.38,-10.07,;40.68,-11.57,;39.51,-12.59,;38.06,-12.09,;37.77,-10.58,;32.39,-10.07,;31.59,-11.39,;30.05,-11.36,;32.33,-12.74,;33.87,-12.77,;34.61,-14.12,;36.15,-14.15,;33.82,-15.44,;31.53,-14.06,;29.99,-14.02,;29.25,-12.68,;29.19,-15.34,;29.94,-16.69,;31.48,-16.72,;32.41,-15.49,;33.86,-15.99,;33.83,-17.53,;32.36,-17.97,;27.65,-15.31,;26.86,-16.63,;27.6,-17.98,;25.32,-16.6,;23.77,-16.59,;24.57,-15.25,;23.04,-15.21,;22.24,-16.53,;22.29,-13.86,;23.12,-12.55,;22.68,-11.07,;23.74,-9.96,;23.01,-8.6,;23.68,-7.22,;26,-6.54,;25.97,-5,;27.28,-4.2,;28.63,-4.94,;28.67,-6.48,;30.02,-7.22,;30.05,-8.76,;29.95,-4.14,;29.53,-2.66,;31.49,-4.14,;21.5,-8.88,;21.29,-10.41,;20.75,-13.83,;20.01,-12.48,;20.81,-11.17,;18.47,-12.45,;17.73,-11.1,;16.19,-11.07,;15.45,-9.72,;16.24,-8.41,;13.91,-9.69,;12.55,-10.42,;13.16,-8.34,;13.96,-7.03,;13.22,-5.68,;11.68,-5.65,;10.88,-6.97,;11.63,-8.32,;10.84,-9.63,;9.3,-9.6,;8.56,-8.27,;7.03,-8.24,;6.24,-9.55,;6.99,-10.89,;8.51,-10.91,;9.25,-12.26,;10.79,-12.28,;11.52,-13.63,;13.06,-13.67,;13.86,-12.36,;13.13,-11.01,;11.59,-10.97,;13.79,-15.03,;15.33,-15.07,;16.06,-16.42,;12.98,-16.34,;13.71,-17.69,;4.7,-9.53,;3.91,-10.85,;2.37,-10.83,;3.95,-8.19,;2.42,-8.16,;24.52,-17.91,;22.98,-17.79,;25.09,-19.34,)| Show InChI InChI=1S/C74H92N18O12/c1-7-89(8-2)47-26-28-52-61(36-47)104-62-37-48(90(9-3)10-4)27-29-53(62)65(52)50-20-11-12-21-51(50)73(102)88(6)30-18-25-64(95)80-56-35-46-41-91(87-86-46)31-16-15-23-55(67(76)96)81-71(100)60-24-17-32-92(60)74(103)59(33-44-39-78-54-22-14-13-19-49(44)54)84-69(98)58(38-63(75)94)82-68(97)57(34-45-40-77-42-79-45)83-72(101)66(43(5)93)85-70(56)99/h11-14,19-22,26-29,36-37,39-43,55-60,66,78,93H,7-10,15-18,23-25,30-35,38H2,1-6H3,(H10-,75,76,77,79,80,81,82,83,84,85,94,95,96,97,98,99,100,101)/p+1/t43-,55+,56+,57+,58+,59+,60+,66+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50541630
(CHEMBL4633082)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(CCCC[C@H](NC2=O)C(N)=O)nn1)NC(=O)CCCN(C)C(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](CC)CC)N(CC)CC)C(C)C |r,wU:39.60,1.0,48.54,wD:35.104,26.28,8.9,14.15,(33.4,-38.9,;33.05,-37.41,;33.18,-35.88,;34.68,-35.52,;35.48,-36.84,;34.48,-38.01,;35.71,-38.93,;37.13,-38.33,;35.52,-40.46,;36.75,-41.39,;38.17,-40.79,;34.11,-41.06,;33.31,-42.38,;31.77,-42.35,;34.05,-43.73,;35.59,-43.76,;36.33,-45.11,;35.53,-46.43,;36.27,-47.78,;37.81,-47.81,;38.56,-49.16,;38.61,-46.48,;37.86,-45.14,;33.25,-45.05,;31.71,-45.02,;30.97,-43.67,;30.91,-46.34,;31.66,-47.69,;33.19,-47.72,;33.94,-49.07,;33.14,-50.39,;35.48,-49.1,;29.37,-46.31,;28.58,-47.62,;29.32,-48.97,;27.04,-47.59,;26.29,-46.24,;24.75,-46.21,;23.96,-47.53,;24.01,-44.86,;24.84,-43.55,;24.39,-42.07,;25.46,-40.96,;24.73,-39.6,;25.4,-38.21,;27.72,-37.53,;27.68,-35.99,;29,-35.19,;30.35,-35.93,;30.39,-37.47,;31.74,-38.21,;31.77,-39.75,;31.67,-35.13,;31.25,-33.65,;33.2,-35.13,;23.22,-39.87,;23.01,-41.4,;22.47,-44.83,;21.73,-43.48,;22.53,-42.16,;20.19,-43.45,;19.45,-42.1,;17.91,-42.07,;17.16,-40.72,;17.96,-39.4,;15.62,-40.69,;14.27,-41.42,;14.88,-39.34,;15.68,-38.02,;14.94,-36.67,;13.4,-36.64,;12.6,-37.97,;13.35,-39.31,;12.56,-40.62,;11.02,-40.6,;10.28,-39.26,;8.75,-39.23,;7.96,-40.55,;8.71,-41.88,;10.23,-41.91,;10.97,-43.26,;12.51,-43.28,;13.24,-44.62,;14.77,-44.67,;15.58,-43.36,;14.85,-42,;13.31,-41.97,;15.51,-46.02,;17.05,-46.07,;17.78,-47.42,;14.7,-47.33,;15.43,-48.69,;6.42,-40.53,;5.63,-41.85,;4.09,-41.82,;5.67,-39.18,;4.13,-39.16,;26.24,-48.91,;26.81,-50.34,;24.7,-48.78,)| Show InChI InChI=1S/C71H92N14O14/c1-8-82(9-2)45-25-29-50-58(38-45)99-59-39-46(83(10-3)11-4)26-30-51(59)62(50)48-18-12-13-19-49(48)70(97)81(7)33-17-22-60(88)73-55-37-44-40-84(80-79-44)34-15-14-20-52(64(72)91)74-68(95)57-21-16-35-85(57)71(98)56(41-86)77-66(93)54(36-43-23-27-47(87)28-24-43)76-65(92)53(31-32-61(89)90)75-69(96)63(42(5)6)78-67(55)94/h12-13,18-19,23-30,38-40,42,52-57,63,86H,8-11,14-17,20-22,31-37,41H2,1-7H3,(H9-,72,73,74,75,76,77,78,87,88,89,90,91,92,93,94,95,96)/p+1/t52-,53-,54-,55-,56-,57-,63-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET ass... |
J Med Chem 63: 6979-6990 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00180
BindingDB Entry DOI: 10.7270/Q25142TM |
More data for this
Ligand-Target Pair | |
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